Alternatives and similar repositories for gimlet

Users that are interested in gimlet are comparing it to the libraries listed below

• choderalab / pinot
  Probabilistic Inference for NOvel Therapeutics
  ☆15Updated 3 years ago
• RodrigoAVargasHdz / huxel_molecule_desing
  Hückel model + JAX
  ☆12Updated 2 years ago
• lukasturcani / vabene
  Make valid molecular graphs!
  ☆22Updated last year
• MobleyLab / chemper
  Repository for Chemical Perception Sampling Tools
  ☆21Updated 11 months ago
• Ryan-Rhys / FlowMO
  Library for training Gaussian Processes on Molecules
  ☆36Updated 3 years ago
• hsidky / ann_sampling
  Learning free energy landscapes using artificial neural networks
  ☆14Updated 7 years ago
• mdtraj / nma
  Normal Mode Analysis for Macromolecules
  ☆18Updated 8 years ago
• coleygroup / QM-augmented_GNN
  ☆19Updated 2 years ago
• GLambard / SMILES-X
  Autonomous characterization of molecular compounds from small datasets without descriptors
  ☆44Updated 3 weeks ago
• noegroup / bgmol
  Molecular mechanics systems and simulation data
  ☆16Updated last year
• aspuru-guzik-group / assessing_mol_prediction_confidence
  https://arxiv.org/abs/2102.11439
  ☆20Updated 4 years ago
• SqrtNegInf / SMARTS
  SMARTS: 'regular expressions' for chemical structures
  ☆20Updated 7 years ago
• denoptim-project / DENOPTIM
  DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
  ☆37Updated last month
• wjm41 / soapgp
  Molecular Property Prediction using GP with a SOAP kernel
  ☆21Updated 4 years ago
• ghutchis / conformer-benchmark
  Data and scripts for comprehensive benchmark of conformer relative energies
  ☆25Updated 5 years ago
• zrqiao / torch-gauge
  A light-weight PyTorch extension for equivariant deep learning
  ☆17Updated 4 months ago
• skearnes / pubchem-utils
  Utilities for interacting with PubChem
  ☆17Updated 10 years ago
• matteoferla / molecular_rectifier
  Given an RDKit molecule that does not sanitise, correct it until it does
  ☆41Updated last year
• TUM-DAML / synthetic_coordinates
  Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
  ☆30Updated 2 years ago
• armsd / aRMSD
  open toolbox for structural comparison
  ☆13Updated 6 years ago
• simonmb / fragmentation_algorithm_paper
  Two algorithms to fragment molecules into specified molecular subunits (e.g. functional groups)
  ☆35Updated 3 years ago
• mjwen / rxnrep
  Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.
  ☆33Updated 2 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• ur-whitelab / maxent
  MaxEnt code for fitting simulation outcomes/statistical models to observations
  ☆16Updated 3 years ago
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆17Updated 2 years ago
• henryorton / paramagpy
  Calculating paramagnetic NMR effects in proteins
  ☆10Updated 3 years ago
• markovmodel / mdshare
  Get access to our MD data files.
  ☆29Updated last year
• feiglab / sars-cov-2-proteins
  ☆21Updated 4 years ago
• choderalab / alchemy
  Alchemical tools for OpenMM
  ☆9Updated 3 years ago
• swansonk14 / chemprop-factor
  Matrix factorization and deep learning for molecular property prediction
  ☆13Updated 6 years ago